MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00745455

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(CCOc1ccc(cc1)C(OC)=O)c1ccc(cc1OC)C=O

InChI:

InChI=1/C18H18O6/c1-21-17-11-13(12-19)3-8-16(17)24-10-9-23-15-6-4-14(5-7-15)18(20)22-2/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.959 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.7182	SlogP: 2.7521	Reactive groups: 1

Topological Properties
Globularity: 0.0317709	Sterimol/B1: 2.27947	Sterimol/B2: 2.33369	Sterimol/B3: 4.49457
Sterimol/B4: 7.12652	Sterimol/L: 20.2011

Surface and Volume Properties
Accessible surface: 618.178	Positive charged surface: 437	Negative charged surface: 181.178	Volume: 309.875
Hydrophobic surface: 498.862	Hydrophilic surface: 119.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.